CID 176812349

C43H52IrN3O2- — CID 176812349

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc5c(c(c43)n3c4nc(C)ccc4c(c1)c23)C(C)(C)CCC5(C)C.[Ir]
InChIInChI=1S/C30H28N3.C13H24O2.Ir/c1-16-13-20-19-8-7-17(2)32-28(19)33-26(20)21(14-16)25-23-18(9-12-31-25)15-22-24(27(23)33)30(5,6)11-10-29(22,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,12-13,15H,10-11H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCPKDOLCEDCDUHC-DZTQYQPZSA-N
MW835.12 g/mol
LogP11.41
Rot. Bonds7

About CID 176812349

CID 176812349 (PubChem CID 176812349) has the molecular formula C43H52IrN3O2- and a molecular weight of 835.12 g/mol.

Molecular Properties

Compound NameCID 176812349
PubChem CID176812349
Molecular FormulaC43H52IrN3O2-
Molecular Weight835.12 g/mol
Exact Mass835.37
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc5c(c(c43)n3c4nc(C)ccc4c(c1)c23)C(C)(C)CCC5(C)C.[Ir]
InChIInChI=1S/C30H28N3.C13H24O2.Ir/c1-16-13-20-19-8-7-17(2)32-28(19)33-26(20)21(14-16)25-23-18(9-12-31-25)15-22-24(27(23)33)30(5,6)11-10-29(22,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,12-13,15H,10-11H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCPKDOLCEDCDUHC-DZTQYQPZSA-N
XLogP11.41
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.12
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176812436
CID 176812436
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
CID 177120102
CID 177120102
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
CID 177109288
CID 177109288
CID 176802784
CID 176802784
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-16,16,19,19-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20)-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678556
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-2-methyl-1,8-phenanthroline;iridium
CID 156667171
CID 153466607
CID 153466607
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium
CID 156667260

Frequently Asked Questions

What is the IUPAC name of CID 176812349?
The IUPAC name of CID 176812349 (CID 176812349) is not available.
What is the SMILES notation for CID 176812349?
The canonical SMILES for CID 176812349 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc5c(c(c43)n3c4nc(C)ccc4c(c1)c23)C(C)(C)CCC5(C)C.[Ir].
What is the InChIKey of CID 176812349?
The InChIKey is CPKDOLCEDCDUHC-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28N3.C13H24O2.Ir/c1-16-13-20-19-8-7-17(2)32-28(19)33-26(20)21(14-16)25-23-18(9-12-31-25)15-22-24(27(23)33)30(5,6)11-10-29(22,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-9,12-13,15H,10-11H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176812349?
CID 176812349 has a molecular weight of 835.12 g/mol, XLogP of 11.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812349 is sourced from PubChem (CID 176812349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).